CID 66817

3-amino-4-chlorobenzenesulfonic acid

Structural Information

Molecular Formula
C6H6ClNO3S
SMILES
C1=CC(=C(C=C1S(=O)(=O)O)N)Cl
InChI
InChI=1S/C6H6ClNO3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,8H2,(H,9,10,11)
InChIKey
XJQRCFRVWZHIPN-UHFFFAOYSA-N
Compound name
3-amino-4-chlorobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

580
Patents

206.9757 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.98298 136.4
[M+Na]+ 229.96492 146.9
[M-H]- 205.96842 139.4
[M+NH4]+ 225.00952 155.8
[M+K]+ 245.93886 142.1
[M+H-H2O]+ 189.97296 132.6
[M+HCOO]- 251.97390 150.3
[M+CH3COO]- 265.98955 178.8
[M+Na-2H]- 227.95037 140.7
[M]+ 206.97515 138.7
[M]- 206.97625 138.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe